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XVII.C.1.

Calculated Ionization Energy for PO (Phosphorus monoxide)

Experimental Ionization Energy is 8.39 ± 0.01 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G3 8.485
G4 8.539

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 4.878 9.069 7.979 9.530 7.987 7.987 8.143 7.983 7.983 8.006 8.138 8.065 8.112 8.134 8.253 8.177 8.153
density functional LSDA 5.600 8.626 8.620 9.282 8.783 8.783 8.985 8.829 8.829 8.768   8.805 8.907   9.028    
SVWN   8.930     8.783   8.985                    
BLYP 4.995 8.272 7.990 8.642 8.167 8.167 8.399 8.216 8.216 8.155   8.174 8.295        
B1B95 5.341 8.166 8.161 8.893 8.287 8.288 8.463 8.310 8.310 8.268   8.319 8.374   8.508    
B3LYP 5.341 8.616 8.270 8.986 8.423 8.423 8.626 8.454 8.454 8.407 8.589 8.445 8.535 8.565 8.674 8.610 8.591
B3LYPultrafine         8.423                        
B3PW91 5.444 8.705 8.352 9.046 8.477 8.477 8.649 8.503 8.503 8.466   8.516 8.579        
mPW1PW91 5.458 8.724 8.357 9.073 8.485 8.485 8.659 8.510 8.511 8.475   8.521 8.583        
M06-2X         8.281                        
PBEPBE 5.150 8.450 8.160 8.801 8.319 8.319 8.524 8.360 8.360 8.313   8.339 8.435        
PBE1PBE         8.450                        
HSEh1PBE         8.445                        
TPSSh             8.618                    
Moller Plesset perturbation MP2 3.121 5.875 6.759 6.332 7.371 7.371 7.650 7.412 7.412 7.870 7.573 7.611 8.001 8.120 7.668 8.127 8.169
MP2=FULL   5.865     7.367 7.367 7.646   7.412     7.303 7.996 8.112      
MP3         7.778                        
MP3=FULL         7.774                        
MP4                         7.955        
B2PLYP         8.084                        
Configuration interaction CID         7.758     7.800                  
CISD         7.719                        
Quadratic configuration interaction QCISD   7.830     7.769 7.769 7.964 7.766 7.766     7.887          
QCISD(T)         7.736                        
Coupled Cluster CCD         7.677     7.725       7.883          
CCSD         7.817                        
CCSD(T)                         8.216        
CCSD(T)=FULL         7.725                        

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.704 8.176 9.515 8.131 9.606 9.353
density functional B3LYP 9.220       9.118  
Moller Plesset perturbation MP2 6.504 7.518   7.501 7.601 6.235
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.